4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

C19H21N3O6S2 — CID 26824231

IUPAC4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESC[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)C1=O
InChIInChI=1S/C19H21N3O6S2/c1-13-12-29(25,26)22(19(13)24)16-6-4-15(5-7-16)18(23)21-11-10-14-2-8-17(9-3-14)30(20,27)28/h2-9,13H,10-12H2,1H3,(H,21,23)(H2,20,27,28)/t13-/m1/s1
InChIKeyYKCPRXAZFHCMHZ-CYBMUJFWSA-N
MW451.53 g/mol
LogP0.62
Rot. Bonds6

About 4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (PubChem CID 26824231) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
PubChem CID26824231
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESC[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)C1=O
InChIInChI=1S/C19H21N3O6S2/c1-13-12-29(25,26)22(19(13)24)16-6-4-15(5-7-16)18(23)21-11-10-14-2-8-17(9-3-14)30(20,27)28/h2-9,13H,10-12H2,1H3,(H,21,23)(H2,20,27,28)/t13-/m1/s1
InChIKeyYKCPRXAZFHCMHZ-CYBMUJFWSA-N
XLogP0.62
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 20997050
N-[2-(4-fluorophenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42349725
N-butyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21006908
N-[(4-chlorophenyl)methyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996629
N-[(4-chlorophenyl)methyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26824193
4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid
CID 52904428
3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-phenylethyl)benzamide
CID 42347308
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 55623953
4-(111C)methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 56961355
1-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydroquinoline-6-carboxamide
CID 110383928
N-[2-(3-methylphenyl)ethyl]-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 110307638
4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 110301572

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (CID 26824231) is 4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)C1=O.
What is the InChIKey of 4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The InChIKey is YKCPRXAZFHCMHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c1-13-12-29(25,26)22(19(13)24)16-6-4-15(5-7-16)18(23)21-11-10-14-2-8-17(9-3-14)30(20,27)28/h2-9,13H,10-12H2,1H3,(H,21,23)(H2,20,27,28)/t13-/m1/s1.
What are the key properties of 4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide has a molecular weight of 451.53 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is sourced from PubChem (CID 26824231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).